7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide

C25H31NO5 — CID 156856937

IUPAC7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide
SMILESCCOc1cc(C#CCCCCC(=O)NCc2ccc(O)c(OC)c2)cc(OCC)c1
InChIInChI=1S/C25H31NO5/c1-4-30-21-14-19(15-22(17-21)31-5-2)10-8-6-7-9-11-25(28)26-18-20-12-13-23(27)24(16-20)29-3/h12-17,27H,4-7,9,11,18H2,1-3H3,(H,26,28)
InChIKeyKDLRBBAMCNCGRY-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.43
Rot. Bonds11

About 7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide

7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide (PubChem CID 156856937) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide.

Molecular Properties

Compound Name7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide
PubChem CID156856937
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide
SMILESCCOc1cc(C#CCCCCC(=O)NCc2ccc(O)c(OC)c2)cc(OCC)c1
InChIInChI=1S/C25H31NO5/c1-4-30-21-14-19(15-22(17-21)31-5-2)10-8-6-7-9-11-25(28)26-18-20-12-13-23(27)24(16-20)29-3/h12-17,27H,4-7,9,11,18H2,1-3H3,(H,26,28)
InChIKeyKDLRBBAMCNCGRY-UHFFFAOYSA-N
XLogP4.43
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxy-3-methoxyphenyl)methyl]non-6-ynamide
CID 156856948
N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide
CID 156856949
N-[(4-hydroxy-3-methoxyphenyl)methyl]undec-10-ynamide
CID 3032050
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
N-[(4-hydroxy-3-methoxyphenyl)methyl]heptanamide acetate
CID 20976476
8-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]non-6-enamide
CID 162817846
ethanol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide;2-methylbutane;propan-2-ol
CID 174965538
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide;methyl 3-amino-4-hydroxybenzoate
CID 68817622
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976
(E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide
CID 171391573
N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(4-phenoxyphenoxy)acetamide
CID 55638373

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide?
The IUPAC name of 7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide (CID 156856937) is 7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide.
What is the SMILES notation for 7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide?
The canonical SMILES for 7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide is CCOc1cc(C#CCCCCC(=O)NCc2ccc(O)c(OC)c2)cc(OCC)c1.
What is the InChIKey of 7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide?
The InChIKey is KDLRBBAMCNCGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-4-30-21-14-19(15-22(17-21)31-5-2)10-8-6-7-9-11-25(28)26-18-20-12-13-23(27)24(16-20)29-3/h12-17,27H,4-7,9,11,18H2,1-3H3,(H,26,28).
What are the key properties of 7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide?
7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide has a molecular weight of 425.53 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide is sourced from PubChem (CID 156856937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).